4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

C15H18O7 — CID 23166791

IUPAC4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)COC(C)C1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C15H18O7/c1-8(2)7-22-9(3)15(14(20)21)5-4-10(12(16)17)11(6-15)13(18)19/h4-6,9-10H,1,7H2,2-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyJSFWDDOMPULLIV-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.32
Rot. Bonds7

About 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (PubChem CID 23166791) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
PubChem CID23166791
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)COC(C)C1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C15H18O7/c1-8(2)7-22-9(3)15(14(20)21)5-4-10(12(16)17)11(6-15)13(18)19/h4-6,9-10H,1,7H2,2-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyJSFWDDOMPULLIV-UHFFFAOYSA-N
XLogP1.32
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The IUPAC name of 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (CID 23166791) is 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is C=C(C)COC(C)C1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1.
What is the InChIKey of 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The InChIKey is JSFWDDOMPULLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-8(2)7-22-9(3)15(14(20)21)5-4-10(12(16)17)11(6-15)13(18)19/h4-6,9-10H,1,7H2,2-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 23166791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).